34 Pentane ... PentaneFrom Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructureDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: dispersion aliphatic-aliphatic Structure:
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C -2.533308650 -0.294879067 0.713148758 H -2.563626820 -0.977081809 -0.136422641 H -2.566978352 -0.895875900 1.621731768 H -3.434426110 0.315957131 0.684104472 C -1.271884866 0.557655468 0.674354677 H -1.271026303 1.256565714 1.514319405 H -1.266632549 1.167895814 -0.231826531 C -0.000135043 -0.278418218 0.719603148 H -0.000159375 -0.887229516 1.628637086 H -0.000365425 -0.980714184 -0.119404392 C 1.271894760 0.557382187 0.674061079 H 1.270971755 1.256633312 1.513705410 H 1.266636490 1.167182502 -0.232386925 C 2.533403758 -0.294941760 0.713280149 H 2.563919186 -0.977774101 -0.135778362 H 3.434309555 0.316254316 0.683599450 H 2.567558205 -0.895208868 1.622328649 C 2.533557303 0.295021331 4.513099857 H 2.568141790 0.894828029 3.603774309 H 2.564060614 0.978227908 5.361844678 H 3.434237994 -0.316475975 4.543308797 C 1.271731101 -0.556865940 4.552404109 H 1.266287391 -1.166593653 5.458901069 H 1.270600589 -1.256219684 3.712823047 C -0.000043889 0.279233160 4.506787669 H -0.000198816 0.981543138 5.345772143 H 0.000033007 0.888009579 3.597718034 C -1.271804728 -0.556908819 4.552059207 H -1.266422488 -1.167018268 5.458309310 H -1.270698388 -1.255931711 3.712195554 C -2.533523958 0.295137490 4.513081501 H -2.567717260 0.895671158 3.604204743 H -3.434325934 -0.316160865 4.542594683 H -2.564063492 0.977723730 5.362342891 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -3.776 | |
| CCSD(T)/CBS(haTZ) | yes | -3.749 | |
| CCSD(T)/CBS(haD->TZ) | yes | -3.764 | |
| MP2/cc-pVTZ | yes | -3.221 | |
| MP2/aug-cc-pVDZ | yes | -3.337 | |
| MP2/CBS | yes | -3.968 | |
| MP2C/CBS | yes | -3.88 | |
| SCS-MP2/CBS | yes | -2.347 | |
| SCS-MI-MP2/CBS | yes | -2.738 | |
| DW-MP2/CBS | yes | -2.658 | |
| MP3/CBS | yes | -3.141 | |
| MP2.5/CBS | yes | -3.555 | |
| CCSD/CBS | yes | -2.867 | |
| SCS-CCSD/CBS | yes | -3.938 | |
| SCS-MI-CCSD/CBS | yes | -4.023 |